2,3,6-Trichlorophenyl-4-nitrophenyl ether (CHEM008442)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:46:06 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008442
Identification
Common Name2,3,6-Trichlorophenyl-4-nitrophenyl ether
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • My Exposome Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H10Cl6N2O5
Average Molecular Mass619.050 g/mol
Monoisotopic Mass615.872 g/mol
CAS Registry Number142022-58-0
IUPAC Name2,3,6-trichloro-5'-nitro-2'-({2',3',6'-trichloro-5-nitro-[1,1'-biphenyl]-2-yl}oxy)-1,1'-biphenyl
Traditional Name2,3,6-trichloro-5'-nitro-2'-({2',3',6'-trichloro-5-nitro-[1,1'-biphenyl]-2-yl}oxy)-1,1'-biphenyl
SMILESClC1=C(Cl)C(=C(Cl)C=C1)C1=C(OC2=C(C=C(C=C2)N(=O)=O)C2=C(Cl)C=CC(Cl)=C2Cl)C=CC(=C1)N(=O)=O
InChI IdentifierInChI=1S/C24H10Cl6N2O5/c25-15-3-5-17(27)23(29)21(15)13-9-11(31(33)34)1-7-19(13)37-20-8-2-12(32(35)36)10-14(20)22-16(26)4-6-18(28)24(22)30/h1-10H
InChI KeyGHFXXCLQFUFADK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Diphenylether
  • Diaryl ether
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.5e-06 g/LALOGPS
logP8.4ALOGPS
logP10.27ChemAxon
logS-8.6ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.87 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity146.05 m³·mol⁻¹ChemAxon
Polarizability52.84 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-900f3c912bd7e835defaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r0-0000009000-fe64401b437c56b4057cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-3988075000-27dfb89f84cc0f7a1388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-64a2cba5e32f292b9c4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000009000-fbadc1931d15653504f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0rk9-1034239000-8aebc3298e12fc44f0b6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID57348343
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available